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Defects dictate the properties of many functional materials. To understand the behaviour of defects and their impact on physical properties, it is necessary to identify the most stable defect geometries. However, global structure searching…

Materials Science · Physics 2024-06-12 Irea Mosquera-Lois , Seán R. Kavanagh , Alex M. Ganose , Aron Walsh

Crystal-graph attention networks have emerged recently as remarkable tools for the prediction of thermodynamic stability and materials properties from unrelaxed crystal structures. Previous networks trained on two million materials…

Complexity is a measure of information content. Crystalline materials are not complex systems because their structures can be represented tersely using the language of crystallography. Disordered materials are also structurally simple if…

Disordered Systems and Neural Networks · Physics 2025-09-12 Andrew L. Goodwin

Complex nonlinear dynamics are ubiquitous in many fields. Moreover, we rarely have access to all of the relevant state variables governing the dynamics. Delay embedding allows us, in principle, to account for unobserved state variables.…

Machine Learning · Computer Science 2022-04-27 Uttam Bhat , Stephan B. Munch

Systematic relations between multiple objects that occur in various fields can be represented as networks. Real-world networks typically exhibit complex topologies whose structural properties are key factors in characterizing and further…

Physics and Society · Physics 2021-04-09 Yoshihisa Tanaka , Ryosuke Kojima , Shoichi Ishida , Fumiyoshi Yamashita , Yasushi Okuno

This paper proposes a novel neural network architecture inspired by the nonstandard form proposed by Beylkin, Coifman, and Rokhlin in [Communications on Pure and Applied Mathematics, 44(2), 141-183]. The nonstandard form is a highly…

Numerical Analysis · Mathematics 2019-03-27 Yuwei Fan , Cindy Orozco Bohorquez , Lexing Ying

Disordered spatial networks describe structures and interactions across multiple length scales. The scattering and interference of waves within these networks result in structural phase transitions, localization, diffusion, and band gaps.…

Disordered Systems and Neural Networks · Physics 2026-05-07 Florin Hemmann , Vincent Glauser , Ullrich Steiner , Matthias Saba

Reaction networks are commonly used to model the evolution of populations of species subject to transformations following an imposed stoichiometry. This paper focuses on the efficient characterisation of dynamical properties of Discrete…

Discrete Mathematics · Computer Science 2013-07-15 Loïc Paulevé , Gheorghe Craciun , Heinz Koeppl

We introduce an evolving network model in which a new node attaches to a randomly selected target node and also to each of its neighbors with probability $p$. The resulting network is sparse for $p<\frac{1}{2}$ and dense (average degree…

Physics and Society · Physics 2016-11-23 R. Lambiotte , P. L. Krapivsky , U. Bhat , S. Redner

Inspired by the principle of equal probability proposed by Boltzmann in the 1870s, we establish a theoretical framework for the most probable distribution of meta-structures in materials. Furthermore, we validate the reliability of this…

Materials Science · Physics 2024-12-20 Wenhao He , Zhibin Lu

Robustness against disorder and defects is a pivotal advantage of topological systems, manifested by absence of electronic backscattering in the quantum Hall and spin-Hall effects, and unidirectional waveguiding in their classical analogs.…

Mesoscale and Nanoscale Physics · Physics 2021-03-24 Zhe Zhang , Pierre Delplace , Romain Fleury

We study the independence structure of finitely exchangeable distributions over random vectors and random networks. In particular, we provide necessary and sufficient conditions for an exchangeable vector so that its elements are completely…

Statistics Theory · Mathematics 2020-06-15 Kayvan Sadeghi

Symmetry plays a key role in determining the physical properties of materials. By Neumann's principle, the properties of a material are invariant under the symmetry operations of the space group to which the material belongs. Continuous…

Understanding the behavior of Artificial Neural Networks is one of the main topics in the field recently, as black-box approaches have become usual since the widespread of deep learning. Such high-dimensional models may manifest…

Machine Learning · Computer Science 2021-07-30 Leonardo F. S. Scabini , Odemir M. Bruno

Disordered systems form one of the centrestages of research in many body sciences and lead to a plethora of interesting phenomena and applications. A paradigmatic disordered system consists of an one-dimensional array of quantum spin-1/2…

Quantum Physics · Physics 2018-10-23 Utkarsh Mishra , Debraj Rakshit , R. Prabhu , Aditi Sen De , Ujjwal Sen

Stochastic chemical reaction networks (CRNs) are complex systems which combine the features of concurrent transformation of multiple variables in each elementary reaction event, and nonlinear relations between states and their rates of…

Chemical Physics · Physics 2017-12-06 Eric Smith , Supriya Krishnamurthy

We introduce structural heterogeneity, a new topological characteristic for semi-ordered materials that captures their degree of organisation at a mesoscopic level and tracks their time-evolution, ultimately detecting the order-disorder…

Understanding the emergent behavior of chemical reaction networks (CRNs) is a fundamental aspect of biology and its origin from inanimate matter. A closed CRN monotonically tends to thermal equilibrium, but when it is opened to external…

Molecular Networks · Quantitative Biology 2024-05-16 Masanari Shimada , Pegah Behrad , Eric De Giuli

Continuous-time Markov chains are frequently used as stochastic models for chemical reaction networks, especially in the growing field of systems biology. A fundamental problem for these Stochastic Chemical Reaction Networks (SCRNs) is to…

Probability · Mathematics 2023-04-12 Felipe A. Campos , Simone Bruno , Yi Fu , Domitilla Del Vecchio , Ruth J. Williams

This study is about the properties of the sets of objects associated in a structure resulting from multiple-processes involving chance as are materials whose texture is unordered and random. Being a paper scientist the author refers to the…

Materials Science · Physics 2015-12-29 Jacques Silvy